1-[[3-fluoro-4-[5-[(1S)-1-phenylethyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

C25H22FN3O2S — CID 53319458

IUPAC1-[[3-fluoro-4-[5-[(1S)-1-phenylethyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESC[C@@H](c1ccccc1)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2n1
InChIInChI=1S/C25H22FN3O2S/c1-15(17-5-3-2-4-6-17)21-9-10-22-24(27-21)32-23(28-22)19-8-7-16(11-20(19)26)12-29-13-18(14-29)25(30)31/h2-11,15,18H,12-14H2,1H3,(H,30,31)/t15-/m0/s1
InChIKeyCXOPPLGMWBBMQK-HNNXBMFYSA-N
MW447.54 g/mol
LogP5.17
Rot. Bonds6

About 1-[[3-fluoro-4-[5-[(1S)-1-phenylethyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[3-fluoro-4-[5-[(1S)-1-phenylethyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 53319458) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[[3-fluoro-4-[5-[(1S)-1-phenylethyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-fluoro-4-[5-[(1S)-1-phenylethyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID53319458
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC Name1-[[3-fluoro-4-[5-[(1S)-1-phenylethyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESC[C@@H](c1ccccc1)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2n1
InChIInChI=1S/C25H22FN3O2S/c1-15(17-5-3-2-4-6-17)21-9-10-22-24(27-21)32-23(28-22)19-8-7-16(11-20(19)26)12-29-13-18(14-29)25(30)31/h2-11,15,18H,12-14H2,1H3,(H,30,31)/t15-/m0/s1
InChIKeyCXOPPLGMWBBMQK-HNNXBMFYSA-N
XLogP5.17
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-[5-[(1S)-1-phenylethyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-fluoro-4-[5-[(1S)-1-phenylethyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 53319458) is 1-[[3-fluoro-4-[5-[(1S)-1-phenylethyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-fluoro-4-[5-[(1S)-1-phenylethyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-fluoro-4-[5-[(1S)-1-phenylethyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is C[C@@H](c1ccccc1)c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2n1.
What is the InChIKey of 1-[[3-fluoro-4-[5-[(1S)-1-phenylethyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is CXOPPLGMWBBMQK-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c1-15(17-5-3-2-4-6-17)21-9-10-22-24(27-21)32-23(28-22)19-8-7-16(11-20(19)26)12-29-13-18(14-29)25(30)31/h2-11,15,18H,12-14H2,1H3,(H,30,31)/t15-/m0/s1.
What are the key properties of 1-[[3-fluoro-4-[5-[(1S)-1-phenylethyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-fluoro-4-[5-[(1S)-1-phenylethyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 447.54 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-[5-[(1S)-1-phenylethyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 53319458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).